4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide

C20H31N2O3S+ — CID 2579925

IUPAC4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)cc1
InChIInChI=1S/C20H30N2O3S/c1-26(24,25)18-10-8-17(9-11-18)19(23)21-16-20(12-4-2-5-13-20)22-14-6-3-7-15-22/h8-11H,2-7,12-16H2,1H3,(H,21,23)/p+1
InChIKeyFBYNCHKAXDIAET-UHFFFAOYSA-O
MW379.55 g/mol
LogP1.59
Rot. Bonds5

About 4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide

4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide (PubChem CID 2579925) has the molecular formula C20H31N2O3S+ and a molecular weight of 379.55 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
PubChem CID2579925
Molecular FormulaC20H31N2O3S+
Molecular Weight379.55 g/mol
Exact Mass379.20
IUPAC Name4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)cc1
InChIInChI=1S/C20H30N2O3S/c1-26(24,25)18-10-8-17(9-11-18)19(23)21-16-20(12-4-2-5-13-20)22-14-6-3-7-15-22/h8-11H,2-7,12-16H2,1H3,(H,21,23)/p+1
InChIKeyFBYNCHKAXDIAET-UHFFFAOYSA-O
XLogP1.59
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-dithiolan-2-yl)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
CID 7831623
2-(methanesulfonamido)-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
CID 7745887
3-bromo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
CID 7831409
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
CID 2579916
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide
CID 114760745
N-[(1-methylcyclohexyl)methyl]-4-sulfamoylbenzamide
CID 103754265
1-[[[4-(methylsulfamoyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543852
N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-4-(4-methylsulfonylphenyl)benzamide
CID 126448894
2,4-difluoro-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide
CID 8001355
N-[(1-methylcyclopentyl)methyl]-4-sulfamoylbenzamide
CID 63821642
4-(difluoromethylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide
CID 16572718
4-(azepan-1-ylsulfonyl)-N-[[1-(dimethylamino)cyclohexyl]methyl]benzamide
CID 4881417

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide?
The IUPAC name of 4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide (CID 2579925) is 4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide.
What is the SMILES notation for 4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide?
The canonical SMILES for 4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide is CS(=O)(=O)c1ccc(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)cc1.
What is the InChIKey of 4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide?
The InChIKey is FBYNCHKAXDIAET-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N2O3S/c1-26(24,25)18-10-8-17(9-11-18)19(23)21-16-20(12-4-2-5-13-20)22-14-6-3-7-15-22/h8-11H,2-7,12-16H2,1H3,(H,21,23)/p+1.
What are the key properties of 4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide?
4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide has a molecular weight of 379.55 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]benzamide is sourced from PubChem (CID 2579925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).